Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction

12 pag.s., 11 figs., 3 tabs. -- This article replaces the version published on 8th September 2017, to provide an updated citation for ref. 19.

Detalles Bibliográficos
Autores: Zanchet, Alexandre, Mazo-Sevillano, Pablo del, Aguado, Alfredo, Roncero, Octavio, Jiménez, Elena, Canosa, André, Agúndez, Marcelino, Cernicharo, José
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2017
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/190535
Acceso en línea:http://hdl.handle.net/10261/190535
Access Level:acceso abierto
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spelling Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reactionZanchet, AlexandreMazo-Sevillano, Pablo delAguado, AlfredoRoncero, OctavioJiménez, ElenaCanosa, AndréAgúndez, MarcelinoCernicharo, José12 pag.s., 11 figs., 3 tabs. -- This article replaces the version published on 8th September 2017, to provide an updated citation for ref. 19.A new method is proposed to analytically represent the potential energy surface of reactions involving polyatomic molecules capable of accurately describing long-range interactions and saddle points, needed to describe low-temperature collisions. It is based on two terms, a reactive force field term and a many-body term. The reactive force field term accurately describes the fragments, long-range interactions among them and the saddle points for reactions. The many-body term increases the desired accuracy everywhere else. This method has been applied to the OH + HCO → HO + HCO reaction, giving a barrier of 27.4 meV. The simulated classical rate constants with this potential are in good agreement with recent experimental results [Ocaña et al., Astrophys. J., 2017, submitted], showing an important increase at temperatures below 100 K. The reaction mechanism is analyzed in detail here, and explains the observed behavior at low energy by the formation of long-lived collision complexes, with roaming trajectories, with a capture observed for very long impact parameters, >100 a.u., determined by the long-range dipole-dipole interaction.We acknowledge the support from Ministerio de Economıa e Innovacion (Spain), for grants CSD2009-00038, AYA2016-75066-C2-1-P, RyC-2014-16277 and FIS2014-52172-C2 and from the European Research Council under the European Union’s Seventh Framework Programme (FP/2007-2013)/ERC Grant Agreement no. 610256 (NANOCOSMOS). E. Jimenez acknowledges the Spanish Ministry of Economy and Competitiveness for supporting this work under the GASSOL project (CGL2013-43227-R). AC is indebted to the French National Programme ‘‘Physique et Chimie du Milieu Interstellaire’’ (PCMI) of CNRS/INSU with INC/INP co-funded by CEA and CNES. We also acknwoledge the finantial support of the European COST program, CM1401, ‘‘Our Astrochemical History’’. The calculations have been performed at the CSIC computing centers, which are acknowledged.Peer ReviewedRoyal Society of Chemistry (UK)European Cooperation in Science and TechnologyCentre National de la Recherche Scientifique (France)European CommissionMinisterio de Economía y Competitividad (España)Zanchet, Alexandre [0000-0002-0471-5658]Mazo, Pablo del [0000-0001-5411-1724]Aguado, Alfredo [0000-0002-4270-1046]Roncero, Octavio [0000-0002-8871-4846]Jiménez, Elena [0000-0002-6302-0346]Canosa, A. [0000-0001-5719-9899]Agúndez, Marcelino [0000-0003-3248-3564]Cernicharo, José [0000-0002-3518-2524]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2019201920172019info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/190535reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/AYA2016-75066-C2-1-PMICINN/RyC-2014-16277info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2014-52172-C2info:eu-repo/grantAgreement/EC/FP7/610256info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CGL2013-43227-Rhttp://doi.org/10.1039/C7CP05307JSíinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1905352026-05-22T06:33:51Z
dc.title.none.fl_str_mv Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction
title Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction
spellingShingle Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction
Zanchet, Alexandre
title_short Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction
title_full Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction
title_fullStr Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction
title_full_unstemmed Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction
title_sort Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction
dc.creator.none.fl_str_mv Zanchet, Alexandre
Mazo-Sevillano, Pablo del
Aguado, Alfredo
Roncero, Octavio
Jiménez, Elena
Canosa, André
Agúndez, Marcelino
Cernicharo, José
author Zanchet, Alexandre
author_facet Zanchet, Alexandre
Mazo-Sevillano, Pablo del
Aguado, Alfredo
Roncero, Octavio
Jiménez, Elena
Canosa, André
Agúndez, Marcelino
Cernicharo, José
author_role author
author2 Mazo-Sevillano, Pablo del
Aguado, Alfredo
Roncero, Octavio
Jiménez, Elena
Canosa, André
Agúndez, Marcelino
Cernicharo, José
author2_role author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv European Cooperation in Science and Technology
Centre National de la Recherche Scientifique (France)
European Commission
Ministerio de Economía y Competitividad (España)
Zanchet, Alexandre [0000-0002-0471-5658]
Mazo, Pablo del [0000-0001-5411-1724]
Aguado, Alfredo [0000-0002-4270-1046]
Roncero, Octavio [0000-0002-8871-4846]
Jiménez, Elena [0000-0002-6302-0346]
Canosa, A. [0000-0001-5719-9899]
Agúndez, Marcelino [0000-0003-3248-3564]
Cernicharo, José [0000-0002-3518-2524]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description 12 pag.s., 11 figs., 3 tabs. -- This article replaces the version published on 8th September 2017, to provide an updated citation for ref. 19.
publishDate 2017
dc.date.none.fl_str_mv 2017
2019
2019
2019
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/190535
url http://hdl.handle.net/10261/190535
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/AYA2016-75066-C2-1-P
MICINN/RyC-2014-16277
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2014-52172-C2
info:eu-repo/grantAgreement/EC/FP7/610256
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CGL2013-43227-R
http://doi.org/10.1039/C7CP05307J
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Royal Society of Chemistry (UK)
publisher.none.fl_str_mv Royal Society of Chemistry (UK)
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
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